Exponential decay properties of Wannier functions and related quantities

The spatial decay properties of Wannier functions and related quantities have been investigated using analytical and numerical methods. We find that the form of the decay is a power law times an exponential, with a particular power-law exponent that is universal for each kind of quantity. In one dimension we find an exponent of -3/4 for Wannier functions, -1/2 for the density matrix and for energy matrix elements, and -1/2 or -3/2 for different constructions of non-orthonormal Wannier-like functions.Comment: 4 pages, with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/lh_wann/index.htm

Clinical Pharmacology and Vascular Risk

Pharmacological treatment and several drugs of abuse have been associated with ischemic heart disease (IHD) and cerebrovascular diseases (CVD). However, there is a paucity of data on the independent risk of vascular disease (VD) associated with pharmacological treatment and no controlled trials demonstrating a reduction in risk with abstinence

Adsorption of benzene on Si(100) from first principles

Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure, obtained by rotating the benzene molecule by 90 degrees, lies slightly higher in energy. However, rather narrow wells on the potential energy surface characterize these adsorption configurations. A benzene molecule impinging on the Si surface is most likely to be adsorbed in one of three different di-$\sigma$-bonded, metastable structures, characterized by two C-Si bonds, and eventually converts into the lowest-energy configurations. These results are consistent with recent experiments.Comment: 4 pages, RevTex, 2 PostScript gzipped figure

Letteratura e prospettive emergenti sul rapporto fra innovazione e competizione fra imprese

L'obiettivo del lavoro è di identificare e argomentare i contributi più significativi pubblicati nelle riviste Research Policy e European Journal of Innovation Management, rilevanti ai fini di una interpretazione del rapporto tra innovazione e competitività. Alcuni principali temi emersi dallo studio sono: 1) l'evoluzione da innovazione di prodotto a innovazione di mercato; 2) i requisiti per l'implementazione dell'innovazione; 3) i fenomeni di "conservazione" nell'impresa; 4) l'innovazione come "solution provider"; 5) "solution innovation" come nuovo paradigma per la competitività; 6) gli orientamenti all'innovazione. L'analisi dei contributi permette di individuare alcune interessanti ambiti per future ricerche

Physical Adsorption at the Nanoscale: Towards Controllable Scaling of the Substrate-Adsorbate van der Waals Interaction

The Lifshitz-Zaremba-Kohn (LZK) theory is commonly considered as the correct large-distance limit for the van der Waals (vdW) interaction of adsorbates (atoms, molecules, or nanoparticles) with solid substrates. In the standard approximate form, implicitly based on "local" dielectric functions, the LZK approach predicts universal power laws for vdW interactions depending only on the dimensionality of the interacting objects. However, recent experimental findings are challenging the universality of this theoretical approach at finite distances of relevance for nanoscale assembly. Here, we present a combined analytical and numerical many-body study demonstrating that physical adsorption can be significantly enhanced at the nanoscale. Regardless of the band gap or the nature of the adsorbate specie, we find deviations from conventional LZK power laws that extend to separation distances of up to 10--20 nanometers. Comparison with recent experimental observation of ultra long-ranged vdW interactions in the delamination of graphene from a silicon substrate reveals qualitative agreement with the present theory. The sensitivity of vdW interactions to the substrate response and to the adsorbate characteristic excitation frequency also suggests that adsorption strength can be effectively tuned in experiments, paving the way to an improved control of physical adsorption at the nanoscale

Calculations of the A_1 phonon frequency in photoexcited Tellurium

Calculations of the A_1 phonon frequency in photoexcited tellurium are presented. The phonon frequency as a function of photoexcited carrier density and phonon amplitude is determined. Recent pump probe experiments are interpreted in the light of these calculatons. It is proposed that, in conjunction with measurements of the phonon period in ultra-fast pump-probe reflectivity experiments, the calculated frequency shifts can be used to infer the evolution of the density of photoexcited carriers on a sub-picosecond time-scale.Comment: 15 pages Latex, 3 postscript figure

Maximally-localized Wannier functions for entangled energy bands

We present a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally-localized WFs method (N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)) that the bands of interest should form an isolated group, separated by gaps from higher and lower bands everywhere in the Brillouin zone. An energy window encompassing N bands of interest is specified by the user, and the algorithm then proceeds to disentangle these from the remaining bands inside the window by filtering out an optimally connected N-dimensional subspace. This is achieved by minimizing a functional that measures the subspace dispersion across the Brillouin zone. The maximally-localized WFs for the optimal subspace are then obtained via the algorithm of Marzari and Vanderbilt. The method, which functions as a postprocessing step using the output of conventional electronic-structure codes, is applied to the s and d bands of copper, and to the valence and low-lying conduction bands of silicon. For the low-lying nearly-free-electron bands of copper we find WFs which are centered at the tetrahedral interstitial sites, suggesting an alternative tight-binding parametrization.Comment: 13 pages, with 9 postscript figures embedded. Uses REVTEX and epsf macro

Thermal and electrical conductivity of iron at Earth's core conditions

The Earth acts as a gigantic heat engine driven by decay of radiogenic isotopes and slow cooling, which gives rise to plate tectonics, volcanoes, and mountain building. Another key product is the geomagnetic field, generated in the liquid iron core by a dynamo running on heat released by cooling and freezing to grow the solid inner core, and on chemical convection due to light elements expelled from the liquid on freezing. The power supplied to the geodynamo, measured by the heat-flux across the core-mantle boundary (CMB), places constraints on Earth's evolution. Estimates of CMB heat-flux depend on properties of iron mixtures under the extreme pressure and temperature conditions in the core, most critically on the thermal and electrical conductivities. These quantities remain poorly known because of inherent difficulties in experimentation and theory. Here we use density functional theory to compute these conductivities in liquid iron mixtures at core conditions from first principles- the first directly computed values that do not rely on estimates based on extrapolations. The mixtures of Fe, O, S, and Si are taken from earlier work and fit the seismologically-determined core density and inner-core boundary density jump. We find both conductivities to be 2-3 times higher than estimates in current use. The changes are so large that core thermal histories and power requirements must be reassessed. New estimates of adiabatic heat-flux give 15-16 TW at the CMB, higher than present estimates of CMB heat-flux based on mantle convection; the top of the core must be thermally stratified and any convection in the upper core driven by chemical convection against the adverse thermal buoyancy or lateral variations in CMB heat flow. Power for the geodynamo is greatly restricted and future models of mantle evolution must incorporate a high CMB heat-flux and explain recent formation of the inner core.Comment: 11 pages including supplementary information, two figures. Scheduled to appear in Nature, April 201

Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen

We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with two paired protons, defining a ``Wannier molecule''. The sum of the dipole moments of these ``molecules'' always gives the correct macroscopic polarization, even under strong compression, when the overlap between nearby Wannier functions becomes significant. We find that at megabar pressures the contributions to the dipoles arising from the overlapping tails of the Wannier functions is very large. The strong vibron infrared absorption experimentally observed in phase III, above ~ 150 GPa, is analyzed in terms of the vibron-induced fluctuations of the Wannier dipoles. We decompose these fluctuations into ``static'' and ``dynamical'' contributions, and find that at such high densities the latter term, which increases much more steeply with pressure, is dominant.Comment: 17 pages, two-column style with 14 postscript figures embedded. Uses REVTEX and epsf macro